6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

C23H21ClFN5 — CID 70977519

IUPAC6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H21ClFN5/c1-14(16-5-4-6-17(9-16)19-12-26-30(3)13-19)27-23-11-22(28-15(2)29-23)18-7-8-21(25)20(24)10-18/h4-14H,1-3H3,(H,27,28,29)
InChIKeyIVHVKIKRWWVHOT-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.82
Rot. Bonds5

About 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977519) has the molecular formula C23H21ClFN5 and a molecular weight of 421.91 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977519
Molecular FormulaC23H21ClFN5
Molecular Weight421.91 g/mol
Exact Mass421.15
IUPAC Name6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H21ClFN5/c1-14(16-5-4-6-17(9-16)19-12-26-30(3)13-19)27-23-11-22(28-15(2)29-23)18-7-8-21(25)20(24)10-18/h4-14H,1-3H3,(H,27,28,29)
InChIKeyIVHVKIKRWWVHOT-UHFFFAOYSA-N
XLogP5.82
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70977519) is 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is IVHVKIKRWWVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5/c1-14(16-5-4-6-17(9-16)19-12-26-30(3)13-19)27-23-11-22(28-15(2)29-23)18-7-8-21(25)20(24)10-18/h4-14H,1-3H3,(H,27,28,29).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 421.91 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).